2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene

C34H17B2N3 — CID 168728445

IUPAC2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene
SMILESc1ccc2c(c1)B1c3cccc4c3-n3c5c1n-2c1cccc(c2cccc6c2c3c2n6-c3ccccc3B42)c15
InChIInChI=1S/C34H17B2N3/c1-3-14-24-20(10-1)35-22-12-7-13-23-30(22)39-31-28-18(8-5-16-26(28)37(24)33(31)35)19-9-6-17-27-29(19)32(39)34-36(23)21-11-2-4-15-25(21)38(27)34/h1-17H
InChIKeyKULIFHMWRKXXAR-UHFFFAOYSA-N
MW489.16 g/mol
LogP2.96
Rot. Bonds

About 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene

2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene (PubChem CID 168728445) has the molecular formula C34H17B2N3 and a molecular weight of 489.16 g/mol. Its IUPAC name is 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene.

Molecular Properties

Compound Name2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene
PubChem CID168728445
Molecular FormulaC34H17B2N3
Molecular Weight489.16 g/mol
Exact Mass489.16
IUPAC Name2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene
SMILESc1ccc2c(c1)B1c3cccc4c3-n3c5c1n-2c1cccc(c2cccc6c2c3c2n6-c3ccccc3B42)c15
InChIInChI=1S/C34H17B2N3/c1-3-14-24-20(10-1)35-22-12-7-13-23-30(22)39-31-28-18(8-5-16-26(28)37(24)33(31)35)19-9-6-17-27-29(19)32(39)34-36(23)21-11-2-4-15-25(21)38(27)34/h1-17H
InChIKeyKULIFHMWRKXXAR-UHFFFAOYSA-N
XLogP2.96
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.16
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene with MolForge

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Related Compounds

15,27-bis(9-phenylcarbazol-4-yl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 174333673
20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 172522319
15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 171620854
16-carbazol-9-yl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaene
CID 177271724
12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole
CID 130417453
8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one
CID 168741876
19-[10-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)anthracen-9-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 88951403
3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene
CID 169075627
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 170683989
4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 160593076
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847

Frequently Asked Questions

What is the IUPAC name of 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene?
The IUPAC name of 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene (CID 168728445) is 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene.
What is the SMILES notation for 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene?
The canonical SMILES for 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene is c1ccc2c(c1)B1c3cccc4c3-n3c5c1n-2c1cccc(c2cccc6c2c3c2n6-c3ccccc3B42)c15.
What is the InChIKey of 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene?
The InChIKey is KULIFHMWRKXXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17B2N3/c1-3-14-24-20(10-1)35-22-12-7-13-23-30(22)39-31-28-18(8-5-16-26(28)37(24)33(31)35)19-9-6-17-27-29(19)32(39)34-36(23)21-11-2-4-15-25(21)38(27)34/h1-17H.
What are the key properties of 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene?
2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene has a molecular weight of 489.16 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16,30-triaza-9,37-diboradodecacyclo[23.13.1.02,18.03,8.04,37.09,17.010,15.016,20.019,24.029,39.030,38.031,36]nonatriaconta-1(38),3,5,7,10,12,14,17,19(24),20,22,25(39),26,28,31,33,35-heptadecaene is sourced from PubChem (CID 168728445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).